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	hartrees
Energy at 0K	-988.143856
Energy at 298.15K	-988.148304
Nuclear repulsion energy	203.863229

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3115	2.43
2	A'	3400	3002	0.71
3	A'	3344	2953	1.88
4	A'	1640	1448	4.97
5	A'	1545	1364	3.56
6	A'	1382	1220	16.94
7	A'	1179	1041	10.80
8	A'	1063	939	17.58
9	A'	703	621	12.61
10	A'	401	354	5.63
11	A'	265	234	4.08
12	A"	3514	3103	2.76
13	A"	1646	1454	2.59
14	A"	1316	1162	50.21
15	A"	1156	1021	38.31
16	A"	825	728	64.65
17	A"	302	267	0.33
18	A"	230	203	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.216	0.512	0.000
C2	-0.996	1.464	0.000
H3	1.181	1.056	0.000
Cl4	0.216	-0.529	1.512
Cl5	0.216	-0.529	-1.512
H6	-1.933	0.893	0.000
H7	-0.957	2.099	0.896
H8	-0.957	2.099	-0.896

	C1	C2	H3	Cl4	Cl5	H6	H7	H8
C1		1.5414	1.1081	1.8354	1.8354	2.1823	2.1682	2.1682
C2	1.5414		2.2146	2.7800	2.7800	1.0977	1.0992	1.0992
H3	1.1081	2.2146		2.3938	2.3938	3.1180	2.5424	2.5424
Cl4	1.8354	2.7800	2.3938		3.0232	2.9874	2.9437	3.7531
Cl5	1.8354	2.7800	2.3938	3.0232		2.9874	3.7531	2.9437
H6	2.1823	1.0977	3.1180	2.9874	2.9874		1.7920	1.7920
H7	2.1682	1.0992	2.5424	2.9437	3.7531	1.7920		1.7929
H8	2.1682	1.0992	2.5424	3.7531	2.9437	1.7920	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.437	C1	C2	H7	109.243
C1	C2	H8	109.243	C2	C1	H3	112.385
C2	C1	Cl4	110.526	C2	C1	Cl5	110.526
H3	C1	Cl4	106.183	H3	C1	Cl5	106.183
Cl4	C1	Cl5	110.892	H6	C2	H7	109.311
H6	C2	H8	109.311	H7	C2	H8	109.278

All results from a given calculation for CH₃CHCl₂ (Ethane, 1,1-dichloro-)

using model chemistry: B1B95/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.011
2	C	-0.222
3	H	0.138
4	Cl	-0.124
5	Cl	-0.124
6	H	0.110
7	H	0.106
8	H	0.106

	x	y	z	Total
	-0.318	2.583	0.000	2.603
CHELPG
AIM
ESP

	x	y	z
x	1.757	-0.212	0.000
y	-0.212	2.761	0.000
z	0.000	0.000	4.338

<r²>	151.317
(<r²>)^1/2	12.301

All results from a given calculation for CH3CHCl2 (Ethane, 1,1-dichloro-)

using model chemistry: B1B95/STO-3G

States and conformations

All results from a given calculation for CH₃CHCl₂ (Ethane, 1,1-dichloro-)